(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride

C16H21Cl3N2OS — CID 70472519

IUPAC(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride
SMILESCCCCSC[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C16H20Cl2N2OS.ClH/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18;/h4-7,9,12,21H,2-3,8,10-11H2,1H3;1H/t16-;/m0./s1
InChIKeyGYJPRBFOYUKMDU-NTISSMGPSA-N
MW395.78 g/mol
LogP5.03
Rot. Bonds8

About (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride

(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride (PubChem CID 70472519) has the molecular formula C16H21Cl3N2OS and a molecular weight of 395.78 g/mol. Its IUPAC name is (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride
PubChem CID70472519
Molecular FormulaC16H21Cl3N2OS
Molecular Weight395.78 g/mol
Exact Mass394.04
IUPAC Name(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride
SMILESCCCCSC[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C16H20Cl2N2OS.ClH/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18;/h4-7,9,12,21H,2-3,8,10-11H2,1H3;1H/t16-;/m0./s1
InChIKeyGYJPRBFOYUKMDU-NTISSMGPSA-N
XLogP5.03
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorophenyl)-1-heptylsulfanyl-3-imidazol-1-ylpropan-2-ol
CID 24839002
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-4-methylpentan-2-ol
CID 13058890
2-(2,4-dichlorophenyl)-1-imidazol-1-ylpent-4-en-2-ol;hydrochloride
CID 70569120
1-[2-chloro-2-(2,4-dichlorophenyl)hexyl]imidazole
CID 19759744
1-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 20519458
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-piperazin-1-ylpropan-2-ol
CID 70480605
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-morpholin-4-ylpropan-2-ol
CID 13189528
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-prop-2-enoxypropan-2-ol
CID 3068282
1-(2,4-dichlorophenyl)-2-imidazol-1-yl-1-phenylethanol
CID 13269114
1-[2-(2,4-dichlorophenyl)sulfanyl-2-methylhexyl]imidazole
CID 20512684
1-(benzylamino)-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol
CID 3068301
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3068311

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride?
The IUPAC name of (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride (CID 70472519) is (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride?
The canonical SMILES for (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride is CCCCSC[C@@](O)(Cn1ccnc1)c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride?
The InChIKey is GYJPRBFOYUKMDU-NTISSMGPSA-N. The full InChI is InChI=1S/C16H20Cl2N2OS.ClH/c1-2-3-8-22-11-16(21,10-20-7-6-19-12-20)14-5-4-13(17)9-15(14)18;/h4-7,9,12,21H,2-3,8,10-11H2,1H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride?
(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride has a molecular weight of 395.78 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride is sourced from PubChem (CID 70472519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).